#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104733
loop_
_publ_author_name
'Paneque, Margarita'
'Poveda, Manuel L'
'Vattier, Florencia'
'Alvarez, Eleuterio'
'Carmona, Ernesto'
_publ_section_title
;
 Synthesis and structural characterization of a binuclear iridium
 complex with bridging, bidentate N-heterocyclic carbene coordination
 of 2,2':6',2''-terpyridine.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5561
_journal_page_last               5563
_journal_paper_doi               10.1039/b909837b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C57 H75 B2 Ir2 N15, C4 H8 O]'
_chemical_formula_sum            'C61 H83 B2 Ir2 N15 O'
_chemical_formula_weight         1448.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.057(2)
_cell_angle_beta                 102.058(2)
_cell_angle_gamma                93.350(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9949(9)
_cell_length_b                   17.1764(14)
_cell_length_c                   17.3819(14)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.45
_cell_volume                     3093.4(4)
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40562
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12549
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.5076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                6786
_reflns_number_total             12549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909837b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.32575(3) 0.11474(2) 0.21808(2) 0.02740(10) Uani 1 1 d U . .
Ir2 Ir -0.08391(3) 0.39503(2) 0.69553(2) 0.03592(12) Uani 1 1 d U . .
N1 N 0.3357(6) 0.0102(4) 0.1200(4) 0.0297(15) Uani 1 1 d U . .
N2 N 0.3224(5) 0.0230(4) 0.0449(4) 0.0260(14) Uani 1 1 d U . .
N3 N 0.1538(6) 0.1314(4) 0.1389(4) 0.0284(15) Uani 1 1 d U . .
N4 N 0.1492(6) 0.1119(4) 0.0572(4) 0.0264(14) Uani 1 1 d U . .
N5 N 0.4229(6) 0.1827(4) 0.1554(4) 0.0304(15) Uani 1 1 d U . .
N6 N 0.3702(5) 0.1733(4) 0.0743(4) 0.0267(14) Uani 1 1 d U . .
N7 N -0.2746(6) 0.4249(4) 0.6561(5) 0.0391(17) Uani 1 1 d U . .
N8 N -0.3265(6) 0.4629(4) 0.7185(5) 0.0405(17) Uani 1 1 d U . .
N9 N -0.0498(6) 0.5180(4) 0.7752(4) 0.0385(16) Uani 1 1 d U . .
N10 N -0.1382(6) 0.5418(4) 0.8215(4) 0.0392(17) Uani 1 1 d U . .
N11 N -0.1509(7) 0.3558(4) 0.7907(5) 0.0466(18) Uani 1 1 d U . .
N12 N -0.2212(7) 0.4075(4) 0.8327(5) 0.0453(18) Uani 1 1 d U . .
N13 N 0.3423(6) 0.2109(4) 0.3826(4) 0.0314(16) Uani 1 1 d DU . .
H13N H 0.348(7) 0.164(3) 0.397(4) 0.038 Uiso 1 1 d D . .
N14 N 0.3141(6) 0.2965(4) 0.5856(4) 0.0309(16) Uani 1 1 d U . .
N15 N 0.1664(6) 0.3428(4) 0.6934(4) 0.0313(16) Uani 1 1 d DU . .
H15N H 0.137(6) 0.335(4) 0.6400(15) 0.038 Uiso 1 1 d D . .
C1 C 0.3680(7) -0.0650(5) 0.1131(5) 0.0322(18) Uani 1 1 d U . .
C2 C 0.3738(7) -0.1000(5) 0.0320(5) 0.0313(19) Uani 1 1 d U . .
H2 H 0.3941 -0.1527 0.0107 0.038 Uiso 1 1 calc R . .
C3 C 0.3448(7) -0.0435(5) -0.0098(5) 0.0319(18) Uani 1 1 d U . .
C4 C 0.3932(8) -0.1045(5) 0.1810(5) 0.044(2) Uani 1 1 d U . .
H4A H 0.4727 -0.0795 0.2188 0.066 Uiso 1 1 calc R . .
H4B H 0.3982 -0.1622 0.1591 0.066 Uiso 1 1 calc R . .
H4C H 0.3254 -0.0980 0.2099 0.066 Uiso 1 1 calc R . .
C5 C 0.3370(8) -0.0479(5) -0.0978(5) 0.040(2) Uani 1 1 d U . .
H5A H 0.2516 -0.0411 -0.1239 0.060 Uiso 1 1 calc R . .
H5B H 0.3585 -0.1005 -0.1250 0.060 Uiso 1 1 calc R . .
H5C H 0.3957 -0.0048 -0.1021 0.060 Uiso 1 1 calc R . .
C6 C 0.5151(7) 0.2450(5) 0.1781(5) 0.0322(18) Uani 1 1 d U . .
C7 C 0.5186(7) 0.2738(5) 0.1104(5) 0.036(2) Uani 1 1 d U . .
H7 H 0.5744 0.3175 0.1089 0.043 Uiso 1 1 calc R . .
C8 C 0.4271(7) 0.2282(5) 0.0460(5) 0.0283(18) Uani 1 1 d U . .
C9 C 0.5980(8) 0.2678(5) 0.2618(5) 0.043(2) Uani 1 1 d U . .
H9A H 0.5469 0.2812 0.3021 0.065 Uiso 1 1 calc R . .
H9B H 0.6575 0.3148 0.2675 0.065 Uiso 1 1 calc R . .
H9C H 0.6440 0.2224 0.2707 0.065 Uiso 1 1 calc R . .
C10 C 0.3914(8) 0.2357(5) -0.0384(5) 0.039(2) Uani 1 1 d U . .
H10A H 0.3902 0.1831 -0.0766 0.059 Uiso 1 1 calc R . .
H10B H 0.4523 0.2751 -0.0466 0.059 Uiso 1 1 calc R . .
H10C H 0.3080 0.2538 -0.0481 0.059 Uiso 1 1 calc R . .
C11 C 0.0363(7) 0.1451(5) 0.1462(5) 0.0301(19) Uani 1 1 d U . .
C12 C -0.0410(8) 0.1347(5) 0.0718(5) 0.037(2) Uani 1 1 d U . .
H12 H -0.1274 0.1418 0.0607 0.044 Uiso 1 1 calc R . .
C13 C 0.0311(7) 0.1114(5) 0.0151(5) 0.0305(18) Uani 1 1 d U . .
C14 C 0.0015(7) 0.1704(5) 0.2274(5) 0.045(2) Uani 1 1 d U . .
H14A H 0.0617 0.1535 0.2685 0.067 Uiso 1 1 calc R . .
H14B H -0.0827 0.1448 0.2229 0.067 Uiso 1 1 calc R . .
H14C H 0.0027 0.2293 0.2434 0.067 Uiso 1 1 calc R . .
C15 C -0.0066(7) 0.0861(5) -0.0770(5) 0.040(2) Uani 1 1 d U . .
H15A H 0.0485 0.1174 -0.0990 0.061 Uiso 1 1 calc R . .
H15B H -0.0934 0.0960 -0.0952 0.061 Uiso 1 1 calc R . .
H15C H 0.0009 0.0284 -0.0965 0.061 Uiso 1 1 calc R . .
C16 C 0.4833(7) 0.0900(5) 0.2931(5) 0.0346(19) Uani 1 1 d U . .
H16A H 0.5351 0.0588 0.2592 0.041 Uiso 1 1 calc R . .
H16B H 0.5340 0.1413 0.3260 0.041 Uiso 1 1 calc R . .
C17 C 0.4482(8) 0.0428(5) 0.3485(5) 0.042(2) Uani 1 1 d U . .
C18 C 0.3268(8) 0.0218(5) 0.3418(5) 0.039(2) Uani 1 1 d U . .
C19 C 0.2351(7) 0.0471(5) 0.2767(5) 0.0335(18) Uani 1 1 d U . .
H19A H 0.1751 0.0792 0.3021 0.040 Uiso 1 1 calc R . .
H19B H 0.1871 -0.0016 0.2364 0.040 Uiso 1 1 calc R . .
C20 C 0.5562(9) 0.0174(6) 0.4040(6) 0.063(3) Uani 1 1 d U . .
H20A H 0.5240 -0.0062 0.4429 0.095 Uiso 1 1 calc R . .
H20B H 0.6166 0.0648 0.4339 0.095 Uiso 1 1 calc R . .
H20C H 0.5974 -0.0226 0.3711 0.095 Uiso 1 1 calc R . .
C21 C 0.2721(9) -0.0273(6) 0.3904(6) 0.060(3) Uani 1 1 d U . .
H21A H 0.3382 -0.0534 0.4183 0.090 Uiso 1 1 calc R . .
H21B H 0.2065 -0.0687 0.3537 0.090 Uiso 1 1 calc R . .
H21C H 0.2361 0.0083 0.4308 0.090 Uiso 1 1 calc R . .
C22 C -0.3534(8) 0.4208(6) 0.5856(6) 0.048(2) Uani 1 1 d U . .
C23 C -0.4589(8) 0.4568(6) 0.6025(6) 0.055(3) Uani 1 1 d U . .
H23 H -0.5302 0.4627 0.5636 0.066 Uiso 1 1 calc R . .
C24 C -0.4404(8) 0.4819(5) 0.6854(7) 0.048(2) Uani 1 1 d U . .
C25 C -0.3331(9) 0.3825(6) 0.5034(6) 0.062(3) Uani 1 1 d U . .
H25A H -0.2944 0.4235 0.4826 0.093 Uiso 1 1 calc R . .
H25B H -0.4137 0.3587 0.4662 0.093 Uiso 1 1 calc R . .
H25C H -0.2779 0.3402 0.5073 0.093 Uiso 1 1 calc R . .
C26 C -0.5247(8) 0.5240(6) 0.7358(7) 0.067(3) Uani 1 1 d U . .
H26A H -0.5340 0.4959 0.7773 0.100 Uiso 1 1 calc R . .
H26B H -0.6069 0.5236 0.7005 0.100 Uiso 1 1 calc R . .
H26C H -0.4880 0.5799 0.7623 0.100 Uiso 1 1 calc R . .
C27 C 0.0416(8) 0.5785(5) 0.7989(5) 0.038(2) Uani 1 1 d U . .
C28 C 0.0157(8) 0.6399(5) 0.8586(5) 0.044(2) Uani 1 1 d U . .
H28 H 0.0668 0.6896 0.8855 0.053 Uiso 1 1 calc R . .
C29 C -0.0951(8) 0.6165(5) 0.8717(6) 0.042(2) Uani 1 1 d U . .
C30 C 0.1545(8) 0.5761(5) 0.7628(6) 0.049(2) Uani 1 1 d U . .
H30A H 0.2174 0.5487 0.7917 0.073 Uiso 1 1 calc R . .
H30B H 0.1898 0.6314 0.7680 0.073 Uiso 1 1 calc R . .
H30C H 0.1300 0.5466 0.7050 0.073 Uiso 1 1 calc R . .
C31 C -0.1693(8) 0.6592(5) 0.9300(5) 0.052(3) Uani 1 1 d U . .
H31A H -0.2590 0.6465 0.9045 0.078 Uiso 1 1 calc R . .
H31B H -0.1460 0.7176 0.9433 0.078 Uiso 1 1 calc R . .
H31C H -0.1511 0.6410 0.9800 0.078 Uiso 1 1 calc R . .
C32 C -0.1305(11) 0.2958(6) 0.8274(6) 0.062(3) Uani 1 1 d U . .
C33 C -0.1889(11) 0.3101(6) 0.8939(6) 0.069(3) Uani 1 1 d U . .
H33 H -0.1904 0.2767 0.9300 0.083 Uiso 1 1 calc R . .
C34 C -0.2418(10) 0.3791(6) 0.8973(6) 0.058(3) Uani 1 1 d U . .
C35 C -0.0582(12) 0.2298(6) 0.7990(7) 0.089(4) Uani 1 1 d U . .
H35A H -0.0073 0.2458 0.7642 0.134 Uiso 1 1 calc R . .
H35B H -0.1157 0.1814 0.7679 0.134 Uiso 1 1 calc R . .
H35C H -0.0035 0.2181 0.8461 0.134 Uiso 1 1 calc R . .
C36 C -0.3118(10) 0.4218(6) 0.9569(6) 0.078(3) Uani 1 1 d U . .
H36A H -0.3198 0.3898 0.9956 0.116 Uiso 1 1 calc R . .
H36B H -0.3953 0.4285 0.9277 0.116 Uiso 1 1 calc R . .
H36C H -0.2662 0.4749 0.9865 0.116 Uiso 1 1 calc R . .
C37 C -0.0300(7) 0.4268(5) 0.5992(5) 0.0366(19) Uani 1 1 d U . .
H37A H -0.0837 0.4664 0.5814 0.044 Uiso 1 1 calc R . .
H37B H 0.0577 0.4526 0.6171 0.044 Uiso 1 1 calc R . .
C38 C -0.0407(8) 0.3535(6) 0.5290(5) 0.044(2) Uani 1 1 d U . .
C39 C -0.0796(9) 0.2812(6) 0.5361(6) 0.056(3) Uani 1 1 d U . .
C40 C -0.1214(9) 0.2799(5) 0.6135(6) 0.049(2) Uani 1 1 d U . .
H40A H -0.0769 0.2409 0.6392 0.059 Uiso 1 1 calc R . .
H40B H -0.2123 0.2620 0.6001 0.059 Uiso 1 1 calc R . .
C41 C -0.0104(9) 0.3674(7) 0.4515(6) 0.071(3) Uani 1 1 d U . .
H41A H 0.0209 0.3192 0.4226 0.106 Uiso 1 1 calc R . .
H41B H 0.0537 0.4139 0.4657 0.106 Uiso 1 1 calc R . .
H41C H -0.0863 0.3780 0.4165 0.106 Uiso 1 1 calc R . .
C42 C -0.1028(12) 0.2028(6) 0.4703(6) 0.090(4) Uani 1 1 d U . .
H42A H -0.0482 0.2052 0.4328 0.135 Uiso 1 1 calc R . .
H42B H -0.1905 0.1943 0.4402 0.135 Uiso 1 1 calc R . .
H42C H -0.0847 0.1581 0.4952 0.135 Uiso 1 1 calc R . .
C43 C 0.3163(6) 0.2115(5) 0.3016(5) 0.0265(16) Uani 1 1 d U . .
C44 C 0.2775(7) 0.2862(5) 0.2879(5) 0.0348(19) Uani 1 1 d U . .
H44 H 0.2608 0.2926 0.2341 0.042 Uiso 1 1 calc R . .
C45 C 0.2641(7) 0.3475(5) 0.3497(5) 0.038(2) Uani 1 1 d U . .
H45 H 0.2364 0.3957 0.3381 0.045 Uiso 1 1 calc R . .
C46 C 0.2899(8) 0.3418(5) 0.4299(5) 0.041(2) Uani 1 1 d U . .
H46 H 0.2784 0.3853 0.4724 0.049 Uiso 1 1 calc R . .
C47 C 0.3308(7) 0.2746(5) 0.4465(5) 0.0342(19) Uani 1 1 d U . .
C48 C 0.3742(7) 0.2628(5) 0.5294(5) 0.0331(19) Uani 1 1 d U . .
C49 C 0.4804(8) 0.2222(5) 0.5473(5) 0.043(2) Uani 1 1 d U . .
H49 H 0.5198 0.1968 0.5057 0.051 Uiso 1 1 calc R . .
C50 C 0.5254(9) 0.2207(6) 0.6278(6) 0.056(3) Uani 1 1 d U . .
H50 H 0.5989 0.1962 0.6428 0.067 Uiso 1 1 calc R . .
C51 C 0.4629(8) 0.2547(6) 0.6848(6) 0.046(2) Uani 1 1 d U . .
H51 H 0.4912 0.2530 0.7398 0.056 Uiso 1 1 calc R . .
C52 C 0.3573(7) 0.2920(5) 0.6622(5) 0.0327(19) Uani 1 1 d U . .
C53 C 0.2887(8) 0.3298(5) 0.7234(5) 0.0328(19) Uani 1 1 d U . .
C54 C 0.3353(8) 0.3508(5) 0.8048(5) 0.042(2) Uani 1 1 d U . .
H54 H 0.4179 0.3413 0.8272 0.050 Uiso 1 1 calc R . .
C55 C 0.2584(9) 0.3871(6) 0.8562(5) 0.049(3) Uani 1 1 d U . .
H55 H 0.2906 0.4031 0.9135 0.059 Uiso 1 1 calc R . .
C56 C 0.1439(9) 0.3991(5) 0.8260(5) 0.045(2) Uani 1 1 d U . .
H56 H 0.0959 0.4239 0.8627 0.054 Uiso 1 1 calc R . .
C57 C 0.0868(8) 0.3767(5) 0.7403(5) 0.037(2) Uani 1 1 d U . .
B1 B 0.2704(8) 0.1006(5) 0.0274(6) 0.0282(19) Uani 1 1 d U . .
H1 H 0.2536 0.0962 -0.0324 0.034 Uiso 1 1 calc R . .
B2 B -0.2547(10) 0.4844(6) 0.8082(7) 0.042(2) Uani 1 1 d U . .
H2A H -0.3101 0.5115 0.8429 0.051 Uiso 1 1 calc R . .
O1A O 0.191(3) 0.1424(18) 0.705(2) 0.140(8) Uani 0.50 1 d PDU A 1
C58A C 0.117(3) 0.112(2) 0.625(2) 0.130(9) Uani 0.50 1 d PDU A 1
H58A H 0.0428 0.1414 0.6165 0.156 Uiso 0.50 1 calc PR A 1
H58B H 0.1654 0.1149 0.5843 0.156 Uiso 0.50 1 calc PR A 1
C59A C 0.081(4) 0.032(2) 0.622(2) 0.121(10) Uani 0.50 1 d PDU A 1
H59A H 0.1317 -0.0055 0.5927 0.145 Uiso 0.50 1 calc PR A 1
H59B H -0.0089 0.0155 0.5947 0.145 Uiso 0.50 1 calc PR A 1
C60A C 0.103(3) 0.032(2) 0.706(2) 0.123(9) Uani 0.50 1 d PDU A 1
H60A H 0.1214 -0.0227 0.7109 0.148 Uiso 0.50 1 calc PR A 1
H60B H 0.0268 0.0437 0.7256 0.148 Uiso 0.50 1 calc PR A 1
C61A C 0.206(4) 0.090(2) 0.756(2) 0.116(9) Uani 0.50 1 d PDU A 1
H61A H 0.1918 0.1140 0.8109 0.139 Uiso 0.50 1 calc PR A 1
H61B H 0.2870 0.0673 0.7608 0.139 Uiso 0.50 1 calc PR A 1
O1B O 0.2613(18) 0.1265(15) 0.7062(16) 0.109(7) Uani 0.50 1 d PDU B 2
C58B C 0.183(2) 0.1135(17) 0.6274(17) 0.088(6) Uani 0.50 1 d PDU B 2
H58C H 0.1269 0.1567 0.6272 0.094 Uiso 0.50 1 calc PR B 2
H58D H 0.2344 0.1156 0.5875 0.094 Uiso 0.50 1 calc PR B 2
C59B C 0.110(3) 0.0376(19) 0.605(2) 0.085(7) Uani 0.50 1 d PDU B 2
H59C H 0.1351 0.0017 0.5584 0.102 Uiso 0.50 1 calc PR B 2
H59D H 0.0206 0.0443 0.5874 0.102 Uiso 0.50 1 calc PR B 2
C60B C 0.127(3) 0.0014(19) 0.6721(18) 0.093(7) Uani 0.50 1 d PDU B 2
H60C H 0.1708 -0.0476 0.6616 0.112 Uiso 0.50 1 calc PR B 2
H60D H 0.0468 -0.0121 0.6855 0.112 Uiso 0.50 1 calc PR B 2
C61B C 0.204(4) 0.066(2) 0.735(2) 0.115(9) Uani 0.50 1 d PDU B 2
H61C H 0.1526 0.0924 0.7719 0.138 Uiso 0.50 1 calc PR B 2
H61D H 0.2711 0.0434 0.7675 0.138 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 Ir1 C19 89.1(3) . . ?
C43 Ir1 C16 90.5(3) . . ?
C19 Ir1 C16 82.4(3) . . ?
C43 Ir1 N5 92.3(3) . . ?
C19 Ir1 N5 178.5(3) . . ?
C16 Ir1 N5 96.9(3) . . ?
C43 Ir1 N3 91.9(3) . . ?
C19 Ir1 N3 93.9(3) . . ?
C16 Ir1 N3 175.6(3) . . ?
N5 Ir1 N3 86.7(2) . . ?
C43 Ir1 N1 177.0(3) . . ?
C19 Ir1 N1 93.5(3) . . ?
C16 Ir1 N1 91.4(3) . . ?
N5 Ir1 N1 85.2(2) . . ?
N3 Ir1 N1 86.3(2) . . ?
C57 Ir2 C37 91.2(3) . . ?
C57 Ir2 C40 92.3(4) . . ?
C37 Ir2 C40 82.6(3) . . ?
C57 Ir2 N11 91.3(3) . . ?
C37 Ir2 N11 176.0(3) . . ?
C40 Ir2 N11 94.3(3) . . ?
C57 Ir2 N9 90.0(3) . . ?
C37 Ir2 N9 95.0(3) . . ?
C40 Ir2 N9 176.7(3) . . ?
N11 Ir2 N9 88.1(3) . . ?
C57 Ir2 N7 174.4(3) . . ?
C37 Ir2 N7 91.5(3) . . ?
C40 Ir2 N7 93.0(3) . . ?
N11 Ir2 N7 86.3(3) . . ?
N9 Ir2 N7 84.8(3) . . ?
C1 N1 N2 106.1(7) . . ?
C1 N1 Ir1 137.2(6) . . ?
N2 N1 Ir1 116.0(5) . . ?
N1 N2 C3 111.0(6) . . ?
N1 N2 B1 120.4(6) . . ?
C3 N2 B1 128.0(7) . . ?
C11 N3 N4 105.9(6) . . ?
C11 N3 Ir1 136.5(6) . . ?
N4 N3 Ir1 116.6(4) . . ?
C13 N4 N3 109.9(6) . . ?
C13 N4 B1 130.1(7) . . ?
N3 N4 B1 119.7(6) . . ?
C6 N5 N6 107.0(6) . . ?
C6 N5 Ir1 135.5(5) . . ?
N6 N5 Ir1 116.4(4) . . ?
C8 N6 N5 110.4(6) . . ?
C8 N6 B1 129.4(7) . . ?
N5 N6 B1 119.7(6) . . ?
C22 N7 N8 108.8(7) . . ?
C22 N7 Ir2 136.5(6) . . ?
N8 N7 Ir2 114.6(5) . . ?
C24 N8 N7 108.3(8) . . ?
C24 N8 B2 129.3(8) . . ?
N7 N8 B2 122.2(7) . . ?
C27 N9 N10 106.0(7) . . ?
C27 N9 Ir2 136.7(6) . . ?
N10 N9 Ir2 117.0(5) . . ?
C29 N10 N9 107.9(7) . . ?
C29 N10 B2 133.6(8) . . ?
N9 N10 B2 118.5(7) . . ?
C32 N11 N12 107.8(8) . . ?
C32 N11 Ir2 135.6(7) . . ?
N12 N11 Ir2 116.2(5) . . ?
C34 N12 N11 108.6(8) . . ?
C34 N12 B2 130.7(8) . . ?
N11 N12 B2 120.5(7) . . ?
C43 N13 C47 124.9(7) . . ?
C43 N13 H13N 121(5) . . ?
C47 N13 H13N 112(5) . . ?
C48 N14 C52 118.3(7) . . ?
C57 N15 C53 125.2(7) . . ?
C57 N15 H15N 115(5) . . ?
C53 N15 H15N 120(5) . . ?
N1 C1 C2 109.5(7) . . ?
N1 C1 C4 124.8(8) . . ?
C2 C1 C4 125.8(8) . . ?
C3 C2 C1 106.7(8) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 N2 106.7(7) . . ?
C2 C3 C5 129.8(8) . . ?
N2 C3 C5 123.5(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 C7 107.9(7) . . ?
N5 C6 C9 121.0(7) . . ?
C7 C6 C9 131.0(7) . . ?
C8 C7 C6 108.1(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
N6 C8 C7 106.5(7) . . ?
N6 C8 C10 124.3(7) . . ?
C7 C8 C10 129.2(7) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.6(8) . . ?
N3 C11 C14 123.0(7) . . ?
C12 C11 C14 126.4(7) . . ?
C11 C12 C13 106.4(7) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
N4 C13 C12 107.1(7) . . ?
N4 C13 C15 122.7(7) . . ?
C12 C13 C15 130.1(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ir1 111.1(5) . . ?
C17 C16 H16A 109.4 . . ?
Ir1 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
Ir1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 118.3(7) . . ?
C18 C17 C20 125.5(8) . . ?
C16 C17 C20 116.1(7) . . ?
C17 C18 C21 126.5(8) . . ?
C17 C18 C19 116.6(7) . . ?
C21 C18 C19 116.9(7) . . ?
C18 C19 Ir1 111.5(5) . . ?
C18 C19 H19A 109.3 . . ?
Ir1 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
Ir1 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 107.9(9) . . ?
N7 C22 C25 125.6(9) . . ?
C23 C22 C25 126.5(9) . . ?
C24 C23 C22 107.2(9) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
N8 C24 C23 107.8(9) . . ?
N8 C24 C26 123.1(9) . . ?
C23 C24 C26 129.1(9) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 C28 110.2(8) . . ?
N9 C27 C30 122.2(8) . . ?
C28 C27 C30 127.6(8) . . ?
C29 C28 C27 107.3(8) . . ?
C29 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
C28 C29 N10 108.6(8) . . ?
C28 C29 C31 130.5(8) . . ?
N10 C29 C31 120.9(8) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C32 C33 107.8(9) . . ?
N11 C32 C35 122.7(9) . . ?
C33 C32 C35 129.5(10) . . ?
C34 C33 C32 108.3(10) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
C33 C34 N12 107.5(9) . . ?
C33 C34 C36 129.6(10) . . ?
N12 C34 C36 122.9(10) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Ir2 110.6(6) . . ?
C38 C37 H37A 109.5 . . ?
Ir2 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
Ir2 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 119.5(8) . . ?
C39 C38 C41 123.5(9) . . ?
C37 C38 C41 117.0(8) . . ?
C38 C39 C42 126.2(10) . . ?
C38 C39 C40 116.4(8) . . ?
C42 C39 C40 116.8(9) . . ?
C39 C40 Ir2 110.6(6) . . ?
C39 C40 H40A 109.5 . . ?
Ir2 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
Ir2 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N13 C43 C44 113.6(7) . . ?
N13 C43 Ir1 120.1(6) . . ?
C44 C43 Ir1 126.2(6) . . ?
C45 C44 C43 121.6(8) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 121.5(9) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 119.4(9) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 N13 118.9(8) . . ?
C46 C47 C48 125.6(8) . . ?
N13 C47 C48 115.3(8) . . ?
N14 C48 C49 122.6(7) . . ?
N14 C48 C47 117.1(7) . . ?
C49 C48 C47 120.2(8) . . ?
C50 C49 C48 117.9(8) . . ?
C50 C49 H49 121.1 . . ?
C48 C49 H49 121.1 . . ?
C51 C50 C49 119.1(9) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 119.7(9) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
N14 C52 C51 122.4(8) . . ?
N14 C52 C53 117.1(7) . . ?
C51 C52 C53 120.5(8) . . ?
C54 C53 N15 118.8(8) . . ?
C54 C53 C52 124.9(8) . . ?
N15 C53 C52 116.3(7) . . ?
C53 C54 C55 118.6(8) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 121.2(8) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 123.5(9) . . ?
C55 C56 H56 118.2 . . ?
C57 C56 H56 118.2 . . ?
N15 C57 C56 112.8(7) . . ?
N15 C57 Ir2 123.8(6) . . ?
C56 C57 Ir2 123.4(6) . . ?
N4 B1 N6 109.6(6) . . ?
N4 B1 N2 109.5(6) . . ?
N6 B1 N2 107.9(6) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N10 B2 N12 110.7(8) . . ?
N10 B2 N8 110.5(8) . . ?
N12 B2 N8 109.7(7) . . ?
N10 B2 H2A 108.6 . . ?
N12 B2 H2A 108.6 . . ?
N8 B2 H2A 108.6 . . ?
C61A O1A C58A 117(3) . . ?
C59A C58A O1A 104(3) . . ?
C59A C58A H58A 111.0 . . ?
O1A C58A H58A 111.0 . . ?
C59A C58A H58B 111.0 . . ?
O1A C58A H58B 111.0 . . ?
H58A C58A H58B 109.0 . . ?
C58A C59A C60A 103(3) . . ?
C58A C59A H59A 111.2 . . ?
C60A C59A H59A 111.2 . . ?
C58A C59A H59B 111.2 . . ?
C60A C59A H59B 111.2 . . ?
H59A C59A H59B 109.2 . . ?
C59A C60A C61A 113(3) . . ?
C59A C60A H60A 108.9 . . ?
C61A C60A H60A 108.9 . . ?
C59A C60A H60B 108.9 . . ?
C61A C60A H60B 108.9 . . ?
H60A C60A H60B 107.7 . . ?
O1A C61A C60A 94(3) . . ?
O1A C61A H61A 112.8 . . ?
C60A C61A H61A 112.8 . . ?
O1A C61A H61B 114.0 . . ?
C60A C61A H61B 112.8 . . ?
H61A C61A H61B 110.3 . . ?
C58B O1B C61B 101(2) . . ?
C59B C58B O1B 110(2) . . ?
C59B C58B H58C 109.6 . . ?
O1B C58B H58C 109.6 . . ?
C59B C58B H58D 109.6 . . ?
O1B C58B H58D 109.6 . . ?
H58C C58B H58D 108.2 . . ?
C58B C59B C60B 110(3) . . ?
C58B C59B H59C 109.6 . . ?
C60B C59B H59C 109.6 . . ?
C58B C59B H59D 109.6 . . ?
C60B C59B H59D 109.6 . . ?
H59C C59B H59D 108.1 . . ?
C59B C60B C61B 100(3) . . ?
C59B C60B H60C 111.8 . . ?
C61B C60B H60C 111.8 . . ?
C59B C60B H60D 111.8 . . ?
C61B C60B H60D 111.8 . . ?
H60C C60B H60D 109.5 . . ?
O1B C61B C60B 115(3) . . ?
O1B C61B H61C 108.6 . . ?
C60B C61B H61C 108.6 . . ?
O1B C61B H61D 108.6 . . ?
C60B C61B H61D 108.6 . . ?
H61C C61B H61D 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C43 1.947(8) . ?
Ir1 C19 2.060(8) . ?
Ir1 C16 2.072(7) . ?
Ir1 N5 2.156(6) . ?
Ir1 N3 2.172(6) . ?
Ir1 N1 2.181(7) . ?
Ir2 C57 1.951(9) . ?
Ir2 C37 2.067(8) . ?
Ir2 C40 2.098(9) . ?
Ir2 N11 2.174(7) . ?
Ir2 N9 2.188(7) . ?
Ir2 N7 2.197(7) . ?
N1 C1 1.345(10) . ?
N1 N2 1.356(8) . ?
N2 C3 1.369(9) . ?
N2 B1 1.551(11) . ?
N3 C11 1.353(9) . ?
N3 N4 1.366(8) . ?
N4 C13 1.349(9) . ?
N4 B1 1.535(10) . ?
N5 C6 1.353(9) . ?
N5 N6 1.373(8) . ?
N6 C8 1.346(9) . ?
N6 B1 1.549(10) . ?
N7 C22 1.329(11) . ?
N7 N8 1.373(9) . ?
N8 C24 1.357(11) . ?
N8 B2 1.538(12) . ?
N9 C27 1.326(10) . ?
N9 N10 1.405(9) . ?
N10 C29 1.357(10) . ?
N10 B2 1.512(11) . ?
N11 C32 1.344(11) . ?
N11 N12 1.385(9) . ?
N12 C34 1.382(11) . ?
N12 B2 1.524(12) . ?
N13 C43 1.379(9) . ?
N13 C47 1.391(10) . ?
N13 H13N 0.90(6) . ?
N14 C48 1.328(9) . ?
N14 C52 1.340(9) . ?
N15 C57 1.377(10) . ?
N15 C53 1.388(10) . ?
N15 H15N 0.889(19) . ?
C1 C2 1.407(11) . ?
C1 C4 1.485(11) . ?
C2 C3 1.361(11) . ?
C2 H2 0.9500 . ?
C3 C5 1.497(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.390(11) . ?
C6 C9 1.492(11) . ?
C7 C8 1.375(11) . ?
C7 H7 0.9500 . ?
C8 C10 1.477(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.355(11) . ?
C11 C14 1.508(11) . ?
C12 C13 1.390(11) . ?
C12 H12 0.9500 . ?
C13 C15 1.512(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.495(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.335(11) . ?
C17 C20 1.522(11) . ?
C18 C21 1.512(11) . ?
C18 C19 1.517(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.398(12) . ?
C22 C25 1.489(13) . ?
C23 C24 1.368(13) . ?
C23 H23 0.9500 . ?
C24 C26 1.502(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.377(12) . ?
C27 C30 1.502(11) . ?
C28 C29 1.341(11) . ?
C28 H28 0.9500 . ?
C29 C31 1.512(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.414(13) . ?
C32 C35 1.469(13) . ?
C33 C34 1.344(14) . ?
C33 H33 0.9500 . ?
C34 C36 1.495(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.332(12) . ?
C38 C41 1.522(12) . ?
C39 C42 1.509(13) . ?
C39 C40 1.514(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.433(11) . ?
C44 C45 1.348(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.336(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.487(11) . ?
C48 C49 1.412(11) . ?
C49 C50 1.391(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.476(11) . ?
C53 C54 1.351(11) . ?
C54 C55 1.416(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.307(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.436(11) . ?
C56 H56 0.9500 . ?
B1 H1 1.0000 . ?
B2 H2A 1.0000 . ?
O1A C61A 1.404(18) . ?
O1A C58A 1.416(18) . ?
C58A C59A 1.391(18) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.424(18) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.430(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
O1B C58B 1.417(17) . ?
O1B C61B 1.420(18) . ?
C58B C59B 1.411(17) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.436(18) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.439(18) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N15 H15N N14 0.889(19) 2.39(7) 2.735(9) 103(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 Ir1 N1 C1 -47.0(8) . . . . ?
C16 Ir1 N1 C1 35.5(8) . . . . ?
N5 Ir1 N1 C1 132.3(8) . . . . ?
N3 Ir1 N1 C1 -140.7(7) . . . . ?
C19 Ir1 N1 N2 144.0(5) . . . . ?
C16 Ir1 N1 N2 -133.5(5) . . . . ?
N5 Ir1 N1 N2 -36.7(5) . . . . ?
N3 Ir1 N1 N2 50.3(5) . . . . ?
C1 N1 N2 C3 0.6(8) . . . . ?
Ir1 N1 N2 C3 172.9(4) . . . . ?
C1 N1 N2 B1 173.0(6) . . . . ?
Ir1 N1 N2 B1 -14.8(8) . . . . ?
C43 Ir1 N3 C11 -50.2(8) . . . . ?
C19 Ir1 N3 C11 39.0(8) . . . . ?
N5 Ir1 N3 C11 -142.4(8) . . . . ?
N1 Ir1 N3 C11 132.3(8) . . . . ?
C43 Ir1 N3 N4 142.8(5) . . . . ?
C19 Ir1 N3 N4 -128.0(5) . . . . ?
N5 Ir1 N3 N4 50.6(5) . . . . ?
N1 Ir1 N3 N4 -34.7(5) . . . . ?
C11 N3 N4 C13 -1.6(8) . . . . ?
Ir1 N3 N4 C13 169.1(5) . . . . ?
C11 N3 N4 B1 174.0(6) . . . . ?
Ir1 N3 N4 B1 -15.3(8) . . . . ?
C43 Ir1 N5 C6 40.9(8) . . . . ?
C16 Ir1 N5 C6 -49.9(8) . . . . ?
N3 Ir1 N5 C6 132.7(8) . . . . ?
N1 Ir1 N5 C6 -140.7(8) . . . . ?
C43 Ir1 N5 N6 -125.2(5) . . . . ?
C16 Ir1 N5 N6 143.9(5) . . . . ?
N3 Ir1 N5 N6 -33.4(5) . . . . ?
N1 Ir1 N5 N6 53.2(5) . . . . ?
C6 N5 N6 C8 -0.1(8) . . . . ?
Ir1 N5 N6 C8 169.8(5) . . . . ?
C6 N5 N6 B1 173.5(7) . . . . ?
Ir1 N5 N6 B1 -16.6(8) . . . . ?
C37 Ir2 N7 C22 34.2(9) . . . . ?
C40 Ir2 N7 C22 -48.4(9) . . . . ?
N11 Ir2 N7 C22 -142.5(9) . . . . ?
N9 Ir2 N7 C22 129.1(9) . . . . ?
C37 Ir2 N7 N8 -140.3(6) . . . . ?
C40 Ir2 N7 N8 137.1(6) . . . . ?
N11 Ir2 N7 N8 43.0(5) . . . . ?
N9 Ir2 N7 N8 -45.4(5) . . . . ?
C22 N7 N8 C24 0.5(9) . . . . ?
Ir2 N7 N8 C24 176.5(5) . . . . ?
C22 N7 N8 B2 -174.5(7) . . . . ?
Ir2 N7 N8 B2 1.5(9) . . . . ?
C57 Ir2 N9 C27 43.1(9) . . . . ?
C37 Ir2 N9 C27 -48.1(9) . . . . ?
N11 Ir2 N9 C27 134.4(9) . . . . ?
N7 Ir2 N9 C27 -139.1(9) . . . . ?
C57 Ir2 N9 N10 -129.8(6) . . . . ?
C37 Ir2 N9 N10 139.1(6) . . . . ?
N11 Ir2 N9 N10 -38.4(6) . . . . ?
N7 Ir2 N9 N10 48.1(6) . . . . ?
C27 N9 N10 C29 -0.1(9) . . . . ?
Ir2 N9 N10 C29 174.7(6) . . . . ?
C27 N9 N10 B2 -179.8(8) . . . . ?
Ir2 N9 N10 B2 -5.0(10) . . . . ?
C57 Ir2 N11 C32 -42.2(10) . . . . ?
C40 Ir2 N11 C32 50.2(10) . . . . ?
N9 Ir2 N11 C32 -132.2(10) . . . . ?
N7 Ir2 N11 C32 142.9(10) . . . . ?
C57 Ir2 N11 N12 128.8(6) . . . . ?
C40 Ir2 N11 N12 -138.8(6) . . . . ?
N9 Ir2 N11 N12 38.8(6) . . . . ?
N7 Ir2 N11 N12 -46.1(6) . . . . ?
C32 N11 N12 C34 1.2(10) . . . . ?
Ir2 N11 N12 C34 -172.1(6) . . . . ?
C32 N11 N12 B2 177.0(8) . . . . ?
Ir2 N11 N12 B2 3.7(9) . . . . ?
N2 N1 C1 C2 -0.6(8) . . . . ?
Ir1 N1 C1 C2 -170.3(5) . . . . ?
N2 N1 C1 C4 179.5(7) . . . . ?
Ir1 N1 C1 C4 9.8(12) . . . . ?
N1 C1 C2 C3 0.4(9) . . . . ?
C4 C1 C2 C3 -179.8(7) . . . . ?
C1 C2 C3 N2 0.0(8) . . . . ?
C1 C2 C3 C5 179.8(8) . . . . ?
N1 N2 C3 C2 -0.4(8) . . . . ?
B1 N2 C3 C2 -172.0(7) . . . . ?
N1 N2 C3 C5 179.8(7) . . . . ?
B1 N2 C3 C5 8.2(11) . . . . ?
N6 N5 C6 C7 0.1(9) . . . . ?
Ir1 N5 C6 C7 -167.0(6) . . . . ?
N6 N5 C6 C9 -175.7(7) . . . . ?
Ir1 N5 C6 C9 17.3(12) . . . . ?
N5 C6 C7 C8 0.0(10) . . . . ?
C9 C6 C7 C8 175.2(8) . . . . ?
N5 N6 C8 C7 0.1(8) . . . . ?
B1 N6 C8 C7 -172.7(7) . . . . ?
N5 N6 C8 C10 -178.7(7) . . . . ?
B1 N6 C8 C10 8.5(12) . . . . ?
C6 C7 C8 N6 0.0(9) . . . . ?
C6 C7 C8 C10 178.7(8) . . . . ?
N4 N3 C11 C12 0.0(8) . . . . ?
Ir1 N3 C11 C12 -167.9(6) . . . . ?
N4 N3 C11 C14 -178.6(7) . . . . ?
Ir1 N3 C11 C14 13.5(12) . . . . ?
N3 C11 C12 C13 1.5(9) . . . . ?
C14 C11 C12 C13 -180.0(8) . . . . ?
N3 N4 C13 C12 2.5(8) . . . . ?
B1 N4 C13 C12 -172.5(7) . . . . ?
N3 N4 C13 C15 -175.5(6) . . . . ?
B1 N4 C13 C15 9.6(12) . . . . ?
C11 C12 C13 N4 -2.4(9) . . . . ?
C11 C12 C13 C15 175.3(7) . . . . ?
C43 Ir1 C16 C17 86.4(6) . . . . ?
C19 Ir1 C16 C17 -2.6(6) . . . . ?
N5 Ir1 C16 C17 178.8(6) . . . . ?
N1 Ir1 C16 C17 -95.9(6) . . . . ?
Ir1 C16 C17 C18 1.7(11) . . . . ?
Ir1 C16 C17 C20 177.2(7) . . . . ?
C16 C17 C18 C21 178.5(9) . . . . ?
C20 C17 C18 C21 3.4(16) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C20 C17 C18 C19 -174.2(9) . . . . ?
C17 C18 C19 Ir1 -3.0(10) . . . . ?
C21 C18 C19 Ir1 179.1(6) . . . . ?
C43 Ir1 C19 C18 -87.7(6) . . . . ?
C16 Ir1 C19 C18 3.0(6) . . . . ?
N3 Ir1 C19 C18 -179.5(6) . . . . ?
N1 Ir1 C19 C18 93.9(6) . . . . ?
N8 N7 C22 C23 -0.1(10) . . . . ?
Ir2 N7 C22 C23 -174.7(6) . . . . ?
N8 N7 C22 C25 -178.7(9) . . . . ?
Ir2 N7 C22 C25 6.7(15) . . . . ?
N7 C22 C23 C24 -0.4(11) . . . . ?
C25 C22 C23 C24 178.2(9) . . . . ?
N7 N8 C24 C23 -0.8(10) . . . . ?
B2 N8 C24 C23 173.7(8) . . . . ?
N7 N8 C24 C26 179.8(8) . . . . ?
B2 N8 C24 C26 -5.6(14) . . . . ?
C22 C23 C24 N8 0.8(11) . . . . ?
C22 C23 C24 C26 -179.9(9) . . . . ?
N10 N9 C27 C28 0.3(10) . . . . ?
Ir2 N9 C27 C28 -173.1(6) . . . . ?
N10 N9 C27 C30 -179.7(7) . . . . ?
Ir2 N9 C27 C30 7.0(14) . . . . ?
N9 C27 C28 C29 -0.3(11) . . . . ?
C30 C27 C28 C29 179.7(9) . . . . ?
C27 C28 C29 N10 0.2(11) . . . . ?
C27 C28 C29 C31 179.9(9) . . . . ?
N9 N10 C29 C28 0.0(10) . . . . ?
B2 N10 C29 C28 179.6(10) . . . . ?
N9 N10 C29 C31 -179.8(8) . . . . ?
B2 N10 C29 C31 -0.1(16) . . . . ?
N12 N11 C32 C33 -0.2(11) . . . . ?
Ir2 N11 C32 C33 171.3(7) . . . . ?
N12 N11 C32 C35 -179.8(10) . . . . ?
Ir2 N11 C32 C35 -8.3(16) . . . . ?
N11 C32 C33 C34 -1.0(13) . . . . ?
C35 C32 C33 C34 178.6(11) . . . . ?
C32 C33 C34 N12 1.7(12) . . . . ?
C32 C33 C34 C36 -178.4(10) . . . . ?
N11 N12 C34 C33 -1.8(11) . . . . ?
B2 N12 C34 C33 -177.1(9) . . . . ?
N11 N12 C34 C36 178.3(9) . . . . ?
B2 N12 C34 C36 3.0(16) . . . . ?
C57 Ir2 C37 C38 89.5(6) . . . . ?
C40 Ir2 C37 C38 -2.6(6) . . . . ?
N9 Ir2 C37 C38 179.7(6) . . . . ?
N7 Ir2 C37 C38 -95.4(6) . . . . ?
Ir2 C37 C38 C39 -0.7(10) . . . . ?
Ir2 C37 C38 C41 177.1(6) . . . . ?
C37 C38 C39 C42 176.2(10) . . . . ?
C41 C38 C39 C42 -1.4(16) . . . . ?
C37 C38 C39 C40 5.2(13) . . . . ?
C41 C38 C39 C40 -172.4(8) . . . . ?
C38 C39 C40 Ir2 -7.0(11) . . . . ?
C42 C39 C40 Ir2 -178.9(8) . . . . ?
C57 Ir2 C40 C39 -85.8(7) . . . . ?
C37 Ir2 C40 C39 5.0(7) . . . . ?
N11 Ir2 C40 C39 -177.3(7) . . . . ?
N7 Ir2 C40 C39 96.1(7) . . . . ?
C47 N13 C43 C44 1.2(10) . . . . ?
C47 N13 C43 Ir1 -175.7(6) . . . . ?
C19 Ir1 C43 N13 43.2(6) . . . . ?
C16 Ir1 C43 N13 -39.1(6) . . . . ?
N5 Ir1 C43 N13 -136.0(6) . . . . ?
N3 Ir1 C43 N13 137.2(6) . . . . ?
C19 Ir1 C43 C44 -133.3(6) . . . . ?
C16 Ir1 C43 C44 144.3(6) . . . . ?
N5 Ir1 C43 C44 47.4(6) . . . . ?
N3 Ir1 C43 C44 -39.4(6) . . . . ?
N13 C43 C44 C45 -2.4(10) . . . . ?
Ir1 C43 C44 C45 174.3(6) . . . . ?
C43 C44 C45 C46 1.4(12) . . . . ?
C44 C45 C46 C47 1.1(13) . . . . ?
C45 C46 C47 N13 -2.3(12) . . . . ?
C45 C46 C47 C48 173.5(8) . . . . ?
C43 N13 C47 C46 1.1(12) . . . . ?
C43 N13 C47 C48 -175.1(7) . . . . ?
C52 N14 C48 C49 0.6(12) . . . . ?
C52 N14 C48 C47 -175.0(7) . . . . ?
C46 C47 C48 N14 36.7(12) . . . . ?
N13 C47 C48 N14 -147.4(7) . . . . ?
C46 C47 C48 C49 -139.0(9) . . . . ?
N13 C47 C48 C49 37.0(11) . . . . ?
N14 C48 C49 C50 -2.5(13) . . . . ?
C47 C48 C49 C50 172.9(8) . . . . ?
C48 C49 C50 C51 2.9(14) . . . . ?
C49 C50 C51 C52 -1.6(15) . . . . ?
C48 N14 C52 C51 0.9(12) . . . . ?
C48 N14 C52 C53 -179.9(7) . . . . ?
C50 C51 C52 N14 -0.4(14) . . . . ?
C50 C51 C52 C53 -179.6(9) . . . . ?
C57 N15 C53 C54 0.7(12) . . . . ?
C57 N15 C53 C52 179.5(8) . . . . ?
N14 C52 C53 C54 -161.0(8) . . . . ?
C51 C52 C53 C54 18.2(14) . . . . ?
N14 C52 C53 N15 20.2(11) . . . . ?
C51 C52 C53 N15 -160.6(8) . . . . ?
N15 C53 C54 C55 -1.6(13) . . . . ?
C52 C53 C54 C55 179.6(8) . . . . ?
C53 C54 C55 C56 1.2(14) . . . . ?
C54 C55 C56 C57 0.3(15) . . . . ?
C53 N15 C57 C56 0.8(12) . . . . ?
C53 N15 C57 Ir2 179.3(6) . . . . ?
C55 C56 C57 N15 -1.2(13) . . . . ?
C55 C56 C57 Ir2 -179.8(8) . . . . ?
C37 Ir2 C57 N15 -37.7(7) . . . . ?
C40 Ir2 C57 N15 44.9(8) . . . . ?
N11 Ir2 C57 N15 139.2(7) . . . . ?
N9 Ir2 C57 N15 -132.7(7) . . . . ?
C37 Ir2 C57 C56 140.7(7) . . . . ?
C40 Ir2 C57 C56 -136.7(7) . . . . ?
N11 Ir2 C57 C56 -42.4(7) . . . . ?
N9 Ir2 C57 C56 45.7(7) . . . . ?
C13 N4 B1 N6 125.4(8) . . . . ?
N3 N4 B1 N6 -49.2(9) . . . . ?
C13 N4 B1 N2 -116.4(8) . . . . ?
N3 N4 B1 N2 69.0(8) . . . . ?
C8 N6 B1 N4 -117.8(8) . . . . ?
N5 N6 B1 N4 70.0(8) . . . . ?
C8 N6 B1 N2 122.9(8) . . . . ?
N5 N6 B1 N2 -49.3(9) . . . . ?
N1 N2 B1 N4 -49.9(9) . . . . ?
C3 N2 B1 N4 121.0(8) . . . . ?
N1 N2 B1 N6 69.4(8) . . . . ?
C3 N2 B1 N6 -119.7(8) . . . . ?
C29 N10 B2 N12 -115.3(11) . . . . ?
N9 N10 B2 N12 64.4(10) . . . . ?
C29 N10 B2 N8 123.0(10) . . . . ?
N9 N10 B2 N8 -57.4(10) . . . . ?
C34 N12 B2 N10 110.2(10) . . . . ?
N11 N12 B2 N10 -64.5(10) . . . . ?
C34 N12 B2 N8 -127.6(9) . . . . ?
N11 N12 B2 N8 57.6(10) . . . . ?
C24 N8 B2 N10 -112.9(10) . . . . ?
N7 N8 B2 N10 60.9(10) . . . . ?
C24 N8 B2 N12 124.8(9) . . . . ?
N7 N8 B2 N12 -61.4(10) . . . . ?
C61A O1A C58A C59A -1(5) . . . . ?
O1A C58A C59A C60A 18(4) . . . . ?
C58A C59A C60A C61A -31(5) . . . . ?
C58A O1A C61A C60A -15(5) . . . . ?
C59A C60A C61A O1A 28(5) . . . . ?
C61B O1B C58B C59B -16(3) . . . . ?
O1B C58B C59B C60B 7(4) . . . . ?
C58B C59B C60B C61B 5(4) . . . . ?
C58B O1B C61B C60B 21(4) . . . . ?
C59B C60B C61B O1B -17(5) . . . . ?
